3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate

C10H15NO5S2 — CID 87390425

IUPAC3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C10H15NO5S2/c11-7(15-9(13)3-5-17)1-2-8(12)16-10(14)4-6-18/h11,17-18H,1-6H2/b11-7-
InChIKeyQZQSJXICDJZRJB-XFFZJAGNSA-N
MW293.37 g/mol
LogP1.00
Rot. Bonds7

About 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate

3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate (PubChem CID 87390425) has the molecular formula C10H15NO5S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate.

Molecular Properties

Compound Name3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
PubChem CID87390425
Molecular FormulaC10H15NO5S2
Molecular Weight293.37 g/mol
Exact Mass293.04
IUPAC Name3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate
SMILES[H]/N=C(/CCC(=O)OC(=O)CCS)OC(=O)CCS
InChIInChI=1S/C10H15NO5S2/c11-7(15-9(13)3-5-17)1-2-8(12)16-10(14)4-6-18/h11,17-18H,1-6H2/b11-7-
InChIKeyQZQSJXICDJZRJB-XFFZJAGNSA-N
XLogP1.00
TPSA93.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(propyldisulfanyl)propanoyl 4-imino-4-[3-(propyldisulfanyl)propanoyloxy]butanoate
CID 87637751
bis(3-sulfanylpropanoyl) 2-hydroxybutanedioate
CID 90266289
2-imino-2-propanimidoyloxyacetic acid
CID 91076826
dipropanoyl butanedioate
CID 146216618
dihydroxy butanediimidate
CID 140505055
CID 132595858
CID 132595858
ethyl 3-sulfanylpropanoate
CID 21625
propane;3-sulfanylpropanoyloxymethyl 3-sulfanylpropanoate
CID 88805997
3-chloropropanimidoyl 3-chloropropanimidate;hydrochloride
CID 141395428
dibutanoyl butanedioate
CID 88643975
trimethyl-[2-(3-sulfanylpropanoyloxy)ethyl]azanium
CID 168758094
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692

Frequently Asked Questions

What is the IUPAC name of 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate?
The IUPAC name of 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate (CID 87390425) is 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate.
What is the SMILES notation for 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate?
The canonical SMILES for 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate is [H]/N=C(/CCC(=O)OC(=O)CCS)OC(=O)CCS.
What is the InChIKey of 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate?
The InChIKey is QZQSJXICDJZRJB-XFFZJAGNSA-N. The full InChI is InChI=1S/C10H15NO5S2/c11-7(15-9(13)3-5-17)1-2-8(12)16-10(14)4-6-18/h11,17-18H,1-6H2/b11-7-.
What are the key properties of 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate?
3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate has a molecular weight of 293.37 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylpropanoyl 4-imino-4-(3-sulfanylpropanoyloxy)butanoate is sourced from PubChem (CID 87390425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).